1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one

C25H52N4O — CID 10455058

IUPAC1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30)
InChIKeyOAURMGVSLFVKFS-UHFFFAOYSA-N
MW424.72 g/mol
LogP4.37
Rot. Bonds8

About 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one

1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 10455058) has the molecular formula C25H52N4O and a molecular weight of 424.72 g/mol. Its IUPAC name is 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID10455058
Molecular FormulaC25H52N4O
Molecular Weight424.72 g/mol
Exact Mass424.41
IUPAC Name1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30)
InChIKeyOAURMGVSLFVKFS-UHFFFAOYSA-N
XLogP4.37
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 10455058) is 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C.
What is the InChIKey of 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is OAURMGVSLFVKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30).
What are the key properties of 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one?
1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 424.72 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 10455058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).